CID 3011932

2,4(1h,3h)-pyrimidinedione, 1-(3-deoxy-5-thio-b-d-erythro-2-hexulofuranosyl)-5-methyl-

Structural Information

Molecular Formula
C11H16N2O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@]2(C[C@@H]([C@H](S2)CO)O)CO
InChI
InChI=1S/C11H16N2O5S/c1-6-3-13(10(18)12-9(6)17)11(5-15)2-7(16)8(4-14)19-11/h3,7-8,14-16H,2,4-5H2,1H3,(H,12,17,18)/t7-,8+,11-/m0/s1
InChIKey
VIMJCDGCDLOVRD-RNSXUZJQSA-N
Compound name
1-[(2S,4S,5R)-4-hydroxy-2,5-bis(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.078 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08528 160.3
[M+Na]+ 311.06722 169.6
[M-H]- 287.07072 160.1
[M+NH4]+ 306.11182 175.4
[M+K]+ 327.04116 164.5
[M+H-H2O]+ 271.07526 155.3
[M+HCOO]- 333.07620 171.2
[M+CH3COO]- 347.09185 188.1
[M+Na-2H]- 309.05267 159.6
[M]+ 288.07745 160.7
[M]- 288.07855 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.